dimethyl 2-(pyridine-4-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

C17H16N2O5S — CID 2789562

IUPACdimethyl 2-(pyridine-4-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccncc2)sc2c1C(C(=O)OC)CC2
InChIInChI=1S/C17H16N2O5S/c1-23-16(21)10-3-4-11-12(10)13(17(22)24-2)15(25-11)19-14(20)9-5-7-18-8-6-9/h5-8,10H,3-4H2,1-2H3,(H,19,20)
InChIKeyAGNPKXDFPFMJCS-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.38
Rot. Bonds4

About dimethyl 2-(pyridine-4-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

dimethyl 2-(pyridine-4-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (PubChem CID 2789562) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is dimethyl 2-(pyridine-4-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(pyridine-4-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
PubChem CID2789562
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Namedimethyl 2-(pyridine-4-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccncc2)sc2c1C(C(=O)OC)CC2
InChIInChI=1S/C17H16N2O5S/c1-23-16(21)10-3-4-11-12(10)13(17(22)24-2)15(25-11)19-14(20)9-5-7-18-8-6-9/h5-8,10H,3-4H2,1-2H3,(H,19,20)
InChIKeyAGNPKXDFPFMJCS-UHFFFAOYSA-N
XLogP2.38
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(pyridine-4-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(pyridine-4-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (CID 2789562) is dimethyl 2-(pyridine-4-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(pyridine-4-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(pyridine-4-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is COC(=O)c1c(NC(=O)c2ccncc2)sc2c1C(C(=O)OC)CC2.
What is the InChIKey of dimethyl 2-(pyridine-4-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The InChIKey is AGNPKXDFPFMJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-23-16(21)10-3-4-11-12(10)13(17(22)24-2)15(25-11)19-14(20)9-5-7-18-8-6-9/h5-8,10H,3-4H2,1-2H3,(H,19,20).
What are the key properties of dimethyl 2-(pyridine-4-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
dimethyl 2-(pyridine-4-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate has a molecular weight of 360.39 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(pyridine-4-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 2789562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).